2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol

C12H19NO — CID 174004788

IUPAC2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol
SMILESCC1=CCC/C(CNCCO)=C\C=C1
InChIInChI=1S/C12H19NO/c1-11-4-2-6-12(7-3-5-11)10-13-8-9-14/h2,4-6,13-14H,3,7-10H2,1H3/b4-2?,11-5?,12-6+
InChIKeyMXGSVJKIWAIUMY-PGLHXLSPSA-N
MW193.29 g/mol
LogP1.79
Rot. Bonds4

About 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol

2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol (PubChem CID 174004788) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol
PubChem CID174004788
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol
SMILESCC1=CCC/C(CNCCO)=C\C=C1
InChIInChI=1S/C12H19NO/c1-11-4-2-6-12(7-3-5-11)10-13-8-9-14/h2,4-6,13-14H,3,7-10H2,1H3/b4-2?,11-5?,12-6+
InChIKeyMXGSVJKIWAIUMY-PGLHXLSPSA-N
XLogP1.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol?
The IUPAC name of 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol (CID 174004788) is 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol?
The canonical SMILES for 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol is CC1=CCC/C(CNCCO)=C\C=C1.
What is the InChIKey of 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol?
The InChIKey is MXGSVJKIWAIUMY-PGLHXLSPSA-N. The full InChI is InChI=1S/C12H19NO/c1-11-4-2-6-12(7-3-5-11)10-13-8-9-14/h2,4-6,13-14H,3,7-10H2,1H3/b4-2?,11-5?,12-6+.
What are the key properties of 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol?
2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol has a molecular weight of 193.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z)-5-methylcycloocta-1,3,5-trien-1-yl]methylamino]ethanol is sourced from PubChem (CID 174004788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).